Gaussian 09 GINC-KIMIK2031 CBGUSER 000282097 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30419.inp" -scrdir="/scratch/" chk=000282097.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 4 4 4 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 7 25 5 7 9 6 7 10 8 11 8 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.2139 1.2895 1.0168 1.4086 1.4932 1.4008 1.4063 1.4967 1.4006 1.4914 1.4007 1.4964 1.4005 1.3994 1.0934 1.3997 1.0895 1.3981 1.094 1.3981 1.0947 1.3973 1.0904 1.3973 1.0906 1.0893 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 5 7 6 6 7 3 3 8 4 4 8 2 2 3 1 1 5 3 3 13 4 4 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 7 9 9 7 10 10 8 11 11 8 12 12 3 4 4 5 6 6 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 119.502 119.6874 119.5974 120.7032 119.86 119.4242 120.7091 121.1193 119.9936 118.8851 120.8149 120.2155 118.9577 118.3667 125.8363 115.7695 122.4262 121.7786 115.7589 120.046 119.7128 120.2361 120.1314 120.5679 119.2981 120.1347 119.1942 120.671 120.0489 119.2071 120.744 120.352 119.6308 120.0163 120.3318 119.6896 119.9786 119.8685 119.9343 120.197 119.8209 119.9703 120.2086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 25 25 7 7 9 9 5 5 9 9 5 5 7 7 7 7 10 10 6 6 10 10 6 6 7 7 3 3 11 11 3 3 8 8 4 4 12 12 4 4 8 8 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 9 9 21 21 10 10 22 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 3 4 8 11 8 11 2 4 2 4 13 17 13 17 8 12 8 12 2 3 2 3 14 18 14 18 1 6 1 6 15 19 15 19 1 5 1 5 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 -178.2541 -0.2517 2.6442 -177.8666 -178.6095 0.8797 154.5148 -23.687 -24.2173 157.5809 -0.1726 -179.3478 178.5607 -0.6145 -4.1529 177.1176 176.7817 -1.9478 -153.5718 24.4764 25.4814 -156.4704 1.1279 -178.2823 -177.9294 2.6604 -164.3935 17.764 16.1118 -161.7307 -0.9935 178.8475 178.5071 -1.652 165.1817 -16.9605 -16.073 161.7848 1.356 -178.6581 -177.397 2.5889 -0.4262 179.8988 178.7447 -0.9304 0.2855 -179.8125 179.7032 -0.3948 0.395 -179.7829 -179.4435 0.3786 0.0673 179.8919 -179.9184 -0.0937 0.3165 -179.5051 179.9902 0.1686 -0.889 179.2868 179.2093 -0.6149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 6082 LenP2D= 21084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.84D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00973 0.01504 0.01567 0.01689 0.01694 0.01783 0.02024 0.02087 0.02088 0.02090 0.02096 0.02099 0.02105 0.02109 0.02110 0.02112 0.02118 0.02128 0.02768 0.04121 0.04593 0.15553 0.15991 0.15998 0.16000 0.16000 0.16000 0.16001 0.16011 0.17740 0.21992 0.22002 0.22589 0.22679 0.23761 0.24488 0.24661 0.24992 0.24996 0.25015 0.25833 0.31782 0.32510 0.32963 0.33310 0.34282 0.34353 0.34421 0.34754 0.34778 0.34852 0.34879 0.34938 0.39004 0.41076 0.41624 0.41715 0.44365 0.44906 0.45081 0.45465 0.45611 0.45695 0.45911 0.45991 0.49745 0.68872 0.88447 RFO step: Lambda=-1.22181350D-06. 1 2 3 0.00113088 0.00000108 0.00000000 0.00000254 0.00000246 0.00000246 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.40668 2.49423 1.96509 2.69503 2.82654 2.68184 2.69623 2.84175 2.68331 2.81326 2.68269 2.82604 2.68016 2.65961 2.06611 2.66047 2.07163 2.65603 2.06825 2.65645 2.06848 2.68273 2.07021 2.67891 2.06966 2.06958 2.06896 1.98378 2.11865 2.07713 2.08741 2.10512 2.06587 2.11220 2.11619 2.09545 2.07154 2.12327 2.09898 2.06093 2.03989 2.19237 2.05092 2.12155 2.10943 2.05221 2.10418 2.05623 2.12278 2.11412 2.10109 2.06797 2.10128 2.05736 2.12455 2.10528 2.05290 2.12501 2.09960 2.09097 2.09262 2.09661 2.09095 2.09562 2.08874 2.09818 2.09627 2.08551 2.10097 2.09671 3.13977 0.00008 -0.00001 -3.14147 3.14121 -0.00025 3.14065 -0.00268 -0.00056 3.13929 -0.00003 3.14143 3.14120 -0.00054 -0.00196 3.13985 3.14027 -0.00111 -3.13986 0.00365 0.00109 -3.13859 0.00103 -3.14072 -3.13993 0.00151 -3.14066 0.00178 0.00080 -3.13994 0.00030 -3.14098 -3.14116 0.00074 -3.14153 -0.00079 -0.00015 3.14060 0.00033 3.14118 -3.14106 -0.00020 0.00025 -3.14130 -3.14119 0.00044 -0.00015 -3.14144 -3.14159 0.00030 -0.00008 3.14098 3.14120 -0.00093 0.00057 -3.14043 -3.14026 0.00193 -0.00020 -3.14126 3.14135 0.00029 -0.00066 3.14034 3.14063 -0.00155 0.00036 0.00045 0.00041 0.00000 -0.00006 0.00001 -0.00005 -0.00005 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00008 0.00001 0.00005 0.00004 0.00010 -0.00001 0.00009 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00025 -0.00002 0.00002 0.00000 0.00004 0.00008 -0.00012 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00013 -0.00013 0.00000 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00008 0.00010 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00009 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00005 0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00014 0.00026 0.00022 0.00000 -0.00002 0.00002 0.00001 0.00012 0.00008 -0.00008 0.00001 -0.00009 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00016 0.00002 -0.00002 -0.00001 -0.00005 -0.00006 0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00009 -0.00006 -0.00003 0.00000 0.00002 0.00002 -0.00006 0.00003 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00111 -0.00012 -0.00009 0.00022 -0.00031 0.00000 -0.00122 -0.00009 -0.00099 0.00013 0.00009 0.00019 -0.00013 -0.00003 -0.00006 -0.00012 -0.00025 -0.00031 0.00140 0.00016 0.00159 0.00036 0.00026 0.00037 0.00007 0.00018 -0.00003 0.00020 -0.00033 -0.00011 -0.00009 -0.00019 0.00021 0.00011 0.00010 -0.00012 0.00016 -0.00006 0.00016 0.00024 0.00010 0.00018 -0.00009 -0.00012 -0.00020 -0.00023 -0.00005 0.00002 -0.00016 -0.00008 0.00009 0.00016 0.00019 0.00026 0.00005 -0.00018 -0.00003 -0.00027 0.00000 -0.00007 0.00003 -0.00004 -0.00010 0.00013 -0.00018 0.00005 0.00030 0.00049 0.00078 0.00000 -0.00014 0.00004 -0.00016 -0.00031 -0.00008 0.00012 -0.00004 -0.00005 -0.00002 0.00012 0.00003 0.00009 0.00012 0.00017 -0.00003 0.00018 -0.00003 0.00001 -0.00001 0.00011 -0.00002 0.00003 0.00003 -0.00164 -0.00011 0.00005 0.00006 0.00018 0.00038 -0.00056 0.00013 -0.00009 -0.00004 -0.00001 -0.00022 0.00023 0.00065 -0.00065 0.00000 0.00002 0.00016 -0.00018 0.00008 -0.00009 0.00002 -0.00013 -0.00051 0.00064 0.00006 0.00004 -0.00010 -0.00001 0.00010 -0.00009 -0.00015 0.00001 0.00014 -0.00015 0.00003 0.00012 0.00004 -0.00011 0.00007 0.00012 -0.00014 0.00002 0.00084 0.00019 0.00007 -0.00027 0.00064 0.00030 0.00139 0.00199 0.00082 0.00142 -0.00018 -0.00002 0.00037 0.00053 0.00133 0.00141 0.00097 0.00105 -0.00202 -0.00268 -0.00165 -0.00231 -0.00092 -0.00087 -0.00129 -0.00123 -0.00025 -0.00148 0.00009 -0.00114 -0.00016 -0.00037 -0.00049 -0.00071 -0.00045 0.00077 -0.00053 0.00069 -0.00040 0.00018 -0.00032 0.00026 -0.00007 -0.00005 -0.00024 -0.00021 0.00014 -0.00014 0.00009 -0.00019 -0.00010 0.00043 0.00012 0.00066 -0.00040 -0.00077 -0.00101 -0.00137 0.00022 -0.00031 0.00019 -0.00034 0.00053 0.00089 0.00081 0.00117 0.00044 0.00075 0.00100 0.00000 -0.00016 0.00006 -0.00015 -0.00019 0.00000 0.00004 -0.00004 -0.00014 -0.00002 0.00015 0.00003 0.00009 0.00013 0.00020 -0.00003 0.00019 -0.00003 0.00004 0.00000 0.00012 -0.00001 0.00004 0.00004 -0.00148 -0.00008 0.00003 0.00005 0.00014 0.00032 -0.00046 0.00013 -0.00007 -0.00006 0.00001 -0.00020 0.00018 0.00060 -0.00056 -0.00004 -0.00001 0.00017 -0.00015 0.00010 -0.00015 0.00005 -0.00007 -0.00053 0.00060 0.00006 0.00003 -0.00008 0.00001 0.00008 -0.00009 -0.00017 0.00003 0.00015 -0.00018 0.00006 0.00012 0.00005 -0.00012 0.00007 0.00013 -0.00014 0.00001 0.00195 0.00007 -0.00002 -0.00005 0.00033 0.00030 0.00018 0.00190 -0.00017 0.00155 -0.00009 0.00017 0.00025 0.00051 0.00127 0.00129 0.00072 0.00074 -0.00063 -0.00252 -0.00006 -0.00195 -0.00066 -0.00050 -0.00122 -0.00106 -0.00028 -0.00128 -0.00025 -0.00125 -0.00025 -0.00056 -0.00028 -0.00059 -0.00035 0.00064 -0.00037 0.00063 -0.00024 0.00042 -0.00022 0.00044 -0.00017 -0.00017 -0.00043 -0.00044 0.00009 -0.00011 -0.00007 -0.00028 -0.00001 0.00059 0.00032 0.00092 -0.00035 -0.00095 -0.00104 -0.00164 0.00022 -0.00039 0.00022 -0.00038 0.00043 0.00102 0.00063 0.00123 2.40712 2.49498 1.96608 2.69502 2.82638 2.68190 2.69608 2.84156 2.68331 2.81330 2.68265 2.82590 2.68014 2.65976 2.06613 2.66056 2.07176 2.65623 2.06822 2.65663 2.06845 2.68277 2.07021 2.67903 2.06965 2.06962 2.06900 1.98230 2.11857 2.07717 2.08745 2.10525 2.06619 2.11174 2.11632 2.09538 2.07148 2.12329 2.09879 2.06111 2.04049 2.19181 2.05088 2.12153 2.10960 2.05206 2.10428 2.05608 2.12283 2.11404 2.10057 2.06858 2.10133 2.05739 2.12446 2.10528 2.05298 2.12492 2.09943 2.09099 2.09276 2.09643 2.09101 2.09574 2.08878 2.09806 2.09634 2.08564 2.10084 2.09671 -3.14147 0.00015 -0.00003 -3.14151 3.14154 0.00005 3.14083 -0.00078 -0.00073 3.14084 -0.00012 -3.14159 3.14144 -0.00003 -0.00068 3.14114 3.14099 -0.00037 -3.14048 0.00113 0.00103 -3.14054 0.00036 -3.14122 -3.14115 0.00045 -3.14094 0.00050 0.00055 -3.14119 0.00005 -3.14155 -3.14144 0.00015 3.14130 -0.00014 -0.00052 3.14122 0.00009 -3.14158 -3.14128 0.00023 0.00009 -3.14147 3.14156 0.00000 -0.00006 -3.14156 3.14152 0.00003 -0.00009 3.14157 3.14152 -0.00001 0.00021 -3.14138 -3.14129 0.00030 0.00002 3.14154 3.14157 -0.00009 -0.00023 3.14136 3.14126 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000074 0.004778 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.293358e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 4 4 4 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 7 25 5 7 9 6 7 10 8 11 8 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.2736 1.3199 1.0399 1.4261 1.4957 1.4192 1.4268 1.5038 1.4199 1.4887 1.4196 1.4955 1.4183 1.4074 1.0933 1.4079 1.0963 1.4055 1.0945 1.4057 1.0946 1.4196 1.0955 1.4176 1.0952 1.0952 1.0948 -DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 5 7 6 6 7 3 3 8 4 4 8 2 2 3 1 1 5 3 3 13 4 4 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 7 9 9 7 10 10 8 11 11 8 12 12 3 4 4 5 6 6 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 113.6623 121.3896 119.0109 119.5995 120.6143 118.3658 121.0199 121.249 120.0603 118.6906 121.6546 120.2628 118.0826 116.8771 125.6136 117.5092 121.5557 120.8614 117.583 120.5604 117.8132 121.6264 121.13 120.3838 118.4862 120.3942 117.8783 121.7275 120.6235 117.6225 121.7539 120.2984 119.8035 119.8981 120.1271 119.8028 120.0701 119.6758 120.2168 120.1074 119.4907 120.3768 120.1326 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 25 25 7 7 9 9 5 5 9 9 5 5 7 7 7 7 10 10 6 6 10 10 6 6 7 7 3 3 11 11 3 3 8 8 4 4 12 12 4 4 8 8 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 9 9 21 21 10 10 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 3 4 8 11 8 11 2 4 2 4 13 17 13 17 8 12 8 12 2 3 2 3 14 18 14 18 1 6 1 6 15 19 15 19 1 5 1 5 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 -180.1047 0.0044 -0.0004 -179.9927 179.9781 -0.0143 179.9462 -0.1537 -0.0321 179.8679 -0.0016 -180.0096 179.9773 -0.0307 -0.1122 179.9001 179.924 -0.0637 -179.9005 0.2092 0.0623 -179.828 0.0588 -179.9501 -179.9048 0.0863 -179.9467 0.1022 0.0457 -179.9054 0.0174 -179.9652 -179.9751 0.0423 180.0035 -0.045 -0.0086 179.9429 0.0188 -180.0236 -179.9693 -0.0117 0.0145 -179.9831 180.0228 0.0252 -0.0087 -179.9914 180.0001 0.0173 -0.0045 179.9649 179.9774 -0.0533 0.0324 -179.9334 -179.9234 0.1108 -0.0115 180.0192 179.9861 0.0168 -0.0376 179.9283 179.9451 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300405 0.000000 3.622480 2.392039 0.000000 3.618047 2.482457 2.532339 0.000000 2.374699 3.626398 1.408580 2.892625 0.000000 2.371864 3.684681 2.900036 1.406324 2.530446 0.000000 4.105861 1.289471 1.493169 1.496674 2.509380 2.512703 0.000000 1.213855 4.148604 2.525831 2.524461 1.491405 1.496376 2.919563 0.000000 4.793297 2.864238 1.400845 3.800445 2.428085 4.288286 2.515536 3.803602 0.000000 4.788677 3.012085 3.796523 1.400641 4.277164 2.423822 2.518513 3.802059 4.922933 0.000000 2.843545 4.791000 2.432852 4.281823 1.400722 3.795071 3.796373 2.490894 2.800752 5.653488 0.000000 2.837811 4.876694 4.289879 2.433392 3.794680 1.400470 3.800706 2.495939 5.667275 2.799533 4.915898 0.000000 5.035341 4.245193 2.425640 4.935068 2.797249 5.129754 3.798301 4.288236 1.399395 6.150667 2.419338 6.463361 0.000000 5.031197 4.391617 4.935369 2.426758 5.121484 2.794289 3.802337 4.289707 6.156173 1.399686 6.452597 2.418762 7.293635 0.000000 4.236974 5.040269 2.806894 5.131496 2.425535 4.935745 4.299722 3.780753 2.426309 6.459915 1.398147 6.152425 1.397318 7.423954 0.000000 4.232301 5.162092 5.137339 2.808461 4.932498 2.424261 4.304562 3.784928 6.472236 2.426331 6.148395 1.398136 7.432159 1.397336 7.297329 0.000000 5.747967 2.585754 2.162492 4.147525 3.419039 4.921660 2.725795 4.685458 1.093433 5.051164 3.894078 6.286116 2.166784 6.383671 3.417429 6.913447 0.000000 5.748993 2.773940 4.149362 2.168155 4.915702 3.417123 2.741777 4.688192 5.055028 1.089492 6.275231 3.888871 6.380368 2.153740 6.903029 3.407462 4.945012 0.000000 2.541106 5.735370 3.419337 4.901612 2.157279 4.125238 4.664982 2.678056 3.894671 6.255620 1.094024 5.021156 3.415787 6.872337 2.170767 6.351277 4.987937 6.995134 0.000000 2.533177 5.805554 4.910649 3.419590 4.126660 2.157716 4.668604 2.683030 6.270653 3.894099 5.023984 1.094659 6.885401 3.416471 6.358311 2.172058 7.007818 4.983487 4.887969 0.000000 6.106270 4.913667 3.411262 5.900044 3.887689 6.189191 4.671462 5.378629 2.157841 7.047033 3.408212 7.528222 1.090445 8.241447 2.160097 8.455997 2.489184 7.167115 4.318876 7.967696 0.000000 6.102709 5.073840 5.898497 3.412539 6.179318 3.884792 4.675438 5.379976 7.050178 2.158827 7.514648 3.407621 8.238324 1.090558 8.444231 2.159803 7.168680 2.472999 7.951767 4.319709 9.145869 0.000000 4.906205 6.105874 3.896235 6.189708 3.411987 5.899366 5.388995 4.648863 3.413743 7.522367 2.159059 7.046666 2.161111 8.444560 1.089348 8.242208 4.317313 7.982294 2.499818 7.142456 2.490727 9.472995 0.000000 4.902101 6.231560 6.196935 3.898154 5.897633 3.411596 5.394104 4.654298 7.536910 3.414269 7.044512 2.159743 8.455456 2.161559 8.244527 1.089722 7.995671 4.305645 7.137041 2.502102 9.488035 2.490576 9.149383 0.000000 5.874813 1.016764 3.328917 2.686594 4.465983 4.007561 1.996960 4.748746 3.872898 2.740060 5.708796 5.004469 5.259151 4.064853 6.038433 5.028308 3.517240 2.238660 6.604225 6.007719 5.906349 4.576287 7.109928 6.043405 0.000000 1.0711674 0.4420729 0.3241001 -9.92839 -9.92837 -9.92752 -9.92696 -9.92419 -9.92260 -9.92183 -9.91776 -9.91651 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75963 -13.99566 -9.99215 -9.96994 -9.93675 -9.92839 -9.92837 -9.92752 -9.92696 -9.92419 -9.92260 -9.92183 -9.91776 -9.91651 -9.91502 -9.91308 -0.98567 -0.85891 -0.80634 -0.79889 -0.73302 -0.70447 -0.69632 -0.69548 -0.61646 -0.60274 -0.57571 -0.55312 -0.53079 -0.50744 -0.49511 -0.46702 -0.43346 -0.43060 -0.43022 -0.41295 -0.40205 -0.39623 -0.38961 -0.38484 -0.37308 -0.35364 -0.34561 -0.34287 -0.32749 -0.32062 -0.31326 -0.30840 -0.25036 -0.24704 -0.24192 -0.23445 -0.21815 -0.20883 -0.11843 -0.08561 -0.05004 -0.04532 0.00407 0.00868 0.07145 0.09146 0.09995 0.10341 0.11383 0.12287 0.13395 0.13655 0.14002 0.15705 0.16634 0.18550 0.18729 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5.759938 2.816273 4.999917 0.000000 5.082227 4.201383 2.454773 5.019181 2.826627 5.199011 3.817033 4.314996 1.407403 6.312162 2.442655 6.578557 0.000000 5.068566 4.414417 5.026828 2.462780 5.209185 2.826096 3.842093 4.320805 6.311936 1.407860 6.591481 2.438800 7.481212 0.000000 4.246422 5.065680 2.845190 5.220277 2.451488 5.003801 4.340813 3.799766 2.451970 6.616615 1.405511 6.262505 1.419639 7.605179 0.000000 4.226510 5.238035 5.218244 2.853495 5.005366 2.453321 4.357280 3.801640 6.610578 2.448505 6.268755 1.405731 7.599682 1.417617 7.456606 0.000000 5.816916 2.411703 2.158098 4.180193 3.431071 4.949200 2.688874 4.695076 1.093337 5.159784 3.918625 6.351953 2.188597 6.510174 3.453228 7.024342 0.000000 5.838365 2.715074 4.249751 2.189219 5.011838 3.446705 2.770694 4.734311 5.220120 1.096259 6.416469 3.912255 6.569586 2.157794 7.085546 3.431627 5.085795 0.000000 2.478302 5.825256 3.442075 4.952488 2.160143 4.152838 4.706435 2.667650 3.919566 6.344615 1.094473 5.074774 3.447879 6.976446 2.188892 6.435974 5.012388 7.104372 0.000000 2.442770 5.910345 4.928442 3.441619 4.132156 2.156202 4.701184 2.652901 6.322959 3.910313 5.062334 1.094592 6.955378 3.444768 6.419970 2.189466 7.038635 5.006462 4.898536 0.000000 6.154787 4.842073 3.444977 5.992412 3.922136 6.267017 4.689630 5.410474 2.171078 7.226692 3.434620 7.657037 1.095509 8.451874 2.183105 8.644193 2.525299 7.378406 4.357396 8.050185 0.000000 6.140205 5.074699 6.001351 3.450644 6.277511 3.921299 4.715398 5.415989 7.226690 2.171237 7.669965 3.432509 8.451932 1.095215 8.649655 2.182892 7.318117 2.475092 8.070987 4.356966 9.388164 0.000000 4.904591 6.133742 3.940354 6.287918 3.444995 5.977288 5.435942 4.674719 3.442969 7.692447 2.173527 7.170467 2.185080 8.643907 1.095173 8.418754 4.360692 8.179109 2.532292 7.217623 2.515070 9.700177 0.000000 4.878970 6.313114 6.283941 3.948335 5.975227 3.446677 5.452120 4.673577 7.685263 3.440193 7.172956 2.175160 8.636708 2.183257 8.416153 1.094845 8.117550 4.331386 7.229403 2.535468 9.693189 2.515999 9.341313 0.000000 6.111754 1.039879 3.324648 2.626840 4.523583 4.036908 1.981204 4.853529 3.833377 2.584102 5.772262 5.025155 5.240690 3.952014 6.071447 4.999945 3.404325 1.959698 6.676185 6.049863 5.870960 4.427922 7.148451 6.020875 0.000000 1.0707156 0.4334381 0.3085385 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 6070 LenP2D= 20968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.37D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -667.756152745923 -667.828147711591 -0.071994965668 -667.896220530241 -0.068072818649 -667.509948934049 0.386271596192 -667.948089773017 -0.438140838969 -667.977974467918 -0.029884694900 -667.978926035947 -0.000951568029 -667.978947493081 -0.000021457135 -667.978961418781 -0.000013925699 -667.978926253054 0.000035165727 -667.978926257659 -0.000000004605 -667.978926449145 -0.000000191486 -667.978926558954 -0.000000109809 -667.978926573561 -0.000000014607 -667.978926574290 -0.000000000729 -667.978926574337 -0.000000000047 -667.978926574340 -0.000000000002 -667.978926574340 0.000000000000 -667.978926574 18 6.653788300756e+02 -3.504352738021e+03 1.196096302376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.00523197e-01 -6.28174310e-01 6.62868426e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000560540 0.077924770 -0.020906773 0.025425164 -0.022441284 -0.004093912 -0.009688114 -0.007664755 -0.000966523 0.008357996 -0.007647734 -0.000630002 -0.005905718 0.004533192 -0.000743993 0.007012312 0.005689670 -0.001667160 -0.004420983 0.019788912 0.006230794 -0.001248443 -0.068833114 0.019590169 0.004179249 -0.011649239 -0.000273651 -0.004658597 -0.006634598 -0.000327596 0.005265283 0.011519565 -0.000793168 -0.004217952 0.011253354 -0.001095870 0.006649027 -0.010382997 0.002007388 -0.007769861 -0.010643279 0.002167554 0.006201207 0.010802693 0.000028081 -0.006447821 0.010303115 -0.000056211 -0.002636365 -0.000047098 -0.000812672 0.000724152 -0.004403914 0.000425316 -0.001463752 0.000432848 -0.000282766 0.001623404 -0.000019678 -0.000250650 0.002950639 -0.001640032 0.000947584 -0.002809130 -0.001546625 0.001063931 0.003465528 0.002004183 0.000751230 -0.003163498 0.001674505 0.000757521 -0.017984267 -0.002372460 -0.001068620 0.077924770 0.014260492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.991286651009 -667.991337124430 -0.000050473421 -667.991334294716 0.000002829714 -667.991338009071 -0.000003714355 -667.991338206965 -0.000000197893 -667.991338256354 -0.000000049389 -667.991338260840 -0.000000004486 -667.991338261431 -0.000000000591 -667.991338261510 -0.000000000078 -667.991338261503 0.000000000007 -667.991338262 10 6.646326845468e+02 -3.482258155746e+03 1.185489702061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757718 -14.003533 -9.994557 -9.975285 -9.945965 -9.936642 -9.934886 -9.934084 -9.933561 -9.930275 -9.929754 -9.925256 -9.923051 -9.921904 -9.918257 -9.915387 -0.951302 -0.854061 -0.801102 -0.792917 -0.730520 -0.703235 -0.694230 -0.693511 -0.618706 -0.600930 -0.577242 -0.552107 -0.526528 -0.505596 -0.496212 -0.460610 -0.432453 -0.431238 -0.428611 -0.408390 -0.398700 -0.393389 -0.387300 -0.381933 -0.369514 -0.349462 -0.346098 -0.342983 -0.326927 -0.319198 -0.309606 -0.308439 -0.249850 -0.247299 -0.240998 -0.231532 -0.228289 -0.211559 -0.130052 -0.092318 -0.058842 -0.049837 0.004071 0.009331 0.055778 0.083554 0.096342 0.102679 0.113000 0.122171 0.131327 0.137816 0.140271 0.157114 0.170226 0.175480 0.181235 0.191373 0.197358 0.212348 0.212791 0.226951 0.233386 0.241895 0.253504 0.258268 0.267788 0.276626 0.281759 0.283084 0.296769 0.298761 0.315289 0.322353 0.324590 0.339188 0.346189 0.347991 0.356113 0.360568 0.362547 0.363585 0.364945 0.366168 0.370275 0.381817 0.389715 0.393473 0.402524 0.410947 0.428949 0.435903 0.436656 0.456846 0.468955 0.481222 0.488321 0.494250 0.505344 0.520042 0.521587 0.539424 0.545122 0.556173 0.567308 0.598657 0.614243 0.619904 0.626676 0.629807 0.674768 0.680143 0.686615 0.707034 0.762120 0.802319 0.804997 0.811678 0.846459 0.875228 0.888341 0.918264 0.923031 0.936667 0.967932 0.980558 0.997981 1.002516 1.007747 1.030864 1.041891 1.109625 1.121269 1.140139 1.158456 1.178453 1.189181 1.224217 1.230303 1.272512 1.297780 1.330733 1.440330 1.452826 1.475313 1.691091 22.225894 22.427534 22.488560 22.555434 22.569788 22.574802 22.614488 22.643848 22.678484 22.707718 22.710229 22.722894 22.771466 22.780670 31.514836 41.549677 29.117084 22.046842 15.954049 15.954427 15.953102 15.951936 15.952793 15.955175 15.954293 15.955437 15.951908 15.953706 15.955521 15.955533 15.953857 15.953741 2.594751 1.810645 1.594378 1.545894 1.594752 1.661277 1.673346 1.669509 1.750258 1.499605 1.509055 1.516880 1.495339 1.373050 1.337812 1.376385 1.431375 1.365219 1.365155 1.444538 1.421407 1.034401 1.311014 1.456346 2.009085 1.437829 1.145164 1.211461 1.433366 1.578869 1.569890 1.169931 1.229716 1.299739 1.375086 1.325726 1.832963 2.345725 1.754524 1.454002 1.460107 1.456668 1.656868 1.866452 1.350883 1.776117 1.318804 1.306130 1.128144 1.306380 1.247616 1.171348 2.064468 1.349745 1.318386 1.405228 1.856238 1.528964 1.410663 1.203220 1.217917 1.663604 1.009503 1.251041 1.685728 1.372373 1.278142 1.557360 2.418749 1.356104 1.312001 1.727417 1.967436 2.102694 1.326166 1.725821 1.746088 1.411490 1.851561 2.055999 1.543623 1.796279 1.659638 1.457750 1.586057 1.633086 2.082541 1.798878 1.522831 2.091523 2.080572 2.010548 1.469391 1.499718 1.521473 2.385813 2.732061 2.429512 2.231002 2.181181 1.770994 1.555375 2.171930 1.917229 2.681816 2.976821 3.137469 2.456214 1.753471 2.250274 3.025786 3.088146 2.436092 2.651451 2.298878 2.547599 2.242585 2.489541 2.282844 2.527734 2.750589 2.820767 2.818616 2.932503 2.886656 2.855204 2.925760 2.907038 2.892204 2.773596 2.491736 2.941617 2.668005 3.096575 2.559698 2.872580 3.040013 2.821115 2.911707 3.039342 2.734466 2.784224 3.783395 2.923703 2.887787 5.166471 57.416377 57.406554 57.413953 57.402343 57.402607 57.407708 57.417713 57.401964 57.401494 57.397462 57.395788 57.392346 57.384402 57.379212 80.066922 105.843250 6.646326845468D+02 PT1601.400S 2018-04-25T06:43:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C C C H H H H H H H H H -0.153425 -0.234656 0.357265 0.405081 0.208838 0.207385 -0.369592 -0.241867 -0.385199 -0.407931 -0.387196 -0.383724 -0.223095 -0.241247 -0.232788 -0.230338 0.288714 0.249806 0.284139 0.286764 0.238683 0.239767 0.240977 0.243902 0.239735 0.00000 -9.93664 -9.93489 -9.93408 -9.93356 -9.93028 -9.92975 -9.92526 -9.92305 -9.92190 -9.91826 -9.91539 -0.95130 -0.85406 -0.80110 -0.79292 -0.73052 -0.70323 -0.69423 -0.69351 -0.61871 -0.60093 -0.57724 -0.55211 -0.52653 -0.50560 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178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85914 0.97594 0.86885 1.34877 1.05063 0.96216 0.42906 0.21562 0.35507 1.15987 0.83026 0.89370 0.81001 1.08911 0.97652 0.82367 0.19292 0.16719 0.31233 1.17436 0.81373 0.75383 0.47993 0.91424 0.91773 0.76762 -0.06884 -0.29640 0.21495 1.17436 0.81374 0.75129 0.47657 0.91151 0.91735 0.77040 -0.09022 -0.40533 0.21240 1.17433 0.81371 0.75053 0.49645 0.91611 0.91663 0.78094 -0.03627 -0.28785 0.23406 1.17435 0.81370 0.75146 0.50553 0.91887 0.91509 0.77436 -0.03034 -0.26493 0.23001 1.17448 0.81369 0.76921 0.43703 0.91674 0.89239 0.72752 0.36419 0.05131 0.22453 1.17455 0.81362 0.78505 0.38566 0.94138 0.86323 0.68518 0.35002 0.07587 0.18937 1.17438 0.81397 0.75584 0.56203 0.90948 0.97131 0.73056 0.03096 0.21319 0.21427 1.17436 0.81400 0.75127 0.55106 0.91793 0.94409 0.75642 0.02973 0.19205 0.24178 1.17439 0.81397 0.75588 0.56030 0.91359 0.96723 0.72895 0.05290 0.20415 0.21556 1.17439 0.81396 0.75631 0.56562 0.91439 0.97053 0.72404 0.04225 0.20334 0.21265 1.17443 0.81410 0.75772 0.53650 0.94226 0.92087 0.73494 0.11405 -0.01194 0.24128 1.17443 0.81410 0.75698 0.54254 0.93957 0.92186 0.73788 0.12074 0.01080 0.23460 1.17442 0.81412 0.75624 0.53836 0.94151 0.91959 0.74189 0.11536 -0.01012 0.24081 1.17442 0.81412 0.75639 0.53909 0.94329 0.91893 0.74135 0.10767 -0.00024 0.23841 0.50913 0.19084 0.51689 0.25769 0.51015 0.19911 0.50917 0.19652 0.51522 0.24827 0.51516 0.24683 0.51523 0.24637 0.51482 0.24276 0.50682 0.26428 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C C C H H H H H H H H H -0.197793 -0.255580 0.328863 0.467914 0.241362 0.211896 -0.371081 -0.263921 -0.375992 -0.372697 -0.386911 -0.377491 -0.224221 -0.253483 -0.232194 -0.233413 0.300034 0.225425 0.290736 0.294310 0.236506 0.238015 0.238399 0.242417 0.228902 0.00000 -6.21446236e-01 -6.96035258e-01 6.62126035e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5796 -1.7691 0.0168 2.3717 -66.5255 -96.7811 -96.4694 4.5731 -0.0123 -0.0032 20.0665 -10.1891 -9.8774 4.5731 -0.0123 -0.0032 -1.1459 -18.0465 0.7147 -17.2465 2.4401 0.2420 0.7878 3.4951 0.4715 0.0954 -2666.6224 -1375.1962 -104.3791 2.7267 -0.0202 64.4605 2.8486 -0.0217 2.7434 -646.9279 -626.0760 -243.9970 -0.0386 -0.1501 2.8342 0 -667.9913383 9.063E-9 1.273E-4 14.9189681,-7.5753485,-7.3436195,3.4000195,-0.0091797,-0.0024007 C01 [X(C14H9N1O1)] -0.6214462 -0.6960353 0.0066213 @ 0.000017493 0.000364568 -0.000021016 0.000456409 -0.000369584 -0.000007893 -0.000056774 -0.000007780 -0.000140741 -0.000011039 0.000085439 -0.000096511 -0.000005706 -0.000029954 -0.000004771 0.000074498 -0.000031509 -0.000016511 -0.000004461 0.000470740 0.000291903 -0.000063260 -0.000322220 0.000060250 -0.000051772 -0.000005904 0.000018737 -0.000030272 -0.000042573 -0.000017485 -0.000111574 0.000045646 0.000029220 0.000084112 0.000036112 0.000056519 0.000107524 0.000012427 0.000004002 -0.000069048 0.000002015 0.000027440 0.000054438 -0.000056446 -0.000042678 -0.000029404 -0.000022345 -0.000055014 -0.000012776 -0.000010711 -0.000018548 0.000085505 -0.000045194 -0.000007269 0.000012482 -0.000010063 -0.000027859 -0.000017115 -0.000007961 -0.000040769 -0.000004762 -0.000008740 0.000008577 0.000003022 -0.000001469 -0.000019413 0.000005745 0.000019255 0.000024874 -0.000007207 0.000018656 0.000050783 -0.000426057 -0.000082402 -0.000055825 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000282097 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30972.inp" -scrdir="/scratch/" chk=000282097-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000469 0.000127 0.007797 0.002297 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.639579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.1444027506 178 420 178 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.567853 0.000000 3.700248 2.400905 0.000000 3.704250 2.512983 2.564460 0.000000 2.413015 3.711253 1.426147 2.935450 0.000000 2.410883 3.779969 2.922926 1.426786 2.552341 0.000000 4.251037 1.319889 1.495740 1.503788 2.548186 2.546055 0.000000 1.273561 4.294450 2.540264 2.551805 1.488713 1.495475 2.977497 0.000000 4.864282 2.793986 1.419170 3.866894 2.451748 4.342093 2.519572 3.827841 0.000000 4.855602 3.007571 3.877272 1.419945 4.355170 2.444795 2.545272 3.833146 5.060749 0.000000 2.841246 4.866082 2.465255 4.354937 1.419617 3.847619 3.844796 2.502157 2.825540 5.774491 0.000000 2.820843 4.976571 4.340841 2.467159 3.839990 1.418280 3.846953 2.498972 5.759938 2.816274 4.999918 0.000000 5.082228 4.201383 2.454773 5.019181 2.826627 5.199010 3.817032 4.314995 1.407403 6.312162 2.442654 6.578556 0.000000 5.068566 4.414417 5.026827 2.462780 5.209185 2.826096 3.842094 4.320805 6.311936 1.407859 6.591481 2.438801 7.481212 0.000000 4.246423 5.065680 2.845190 5.220277 2.451488 5.003801 4.340813 3.799766 2.451969 6.616616 1.405511 6.262504 1.419638 7.605179 0.000000 4.226510 5.238035 5.218244 2.853496 5.005366 2.453321 4.357281 3.801640 6.610578 2.448506 6.268755 1.405732 7.599682 1.417618 7.456607 0.000000 5.816917 2.411702 2.158098 4.180193 3.431071 4.949201 2.688873 4.695076 1.093338 5.159784 3.918625 6.351953 2.188597 6.510173 3.453228 7.024342 0.000000 5.838365 2.715074 4.249752 2.189219 5.011838 3.446705 2.770695 4.734311 5.220120 1.096259 6.416470 3.912255 6.569586 2.157794 7.085546 3.431627 5.085794 0.000000 2.478303 5.825257 3.442076 4.952489 2.160144 4.152838 4.706435 2.667650 3.919566 6.344616 1.094474 5.074774 3.447879 6.976446 2.188893 6.435975 5.012389 7.104373 0.000000 2.442770 5.910345 4.928443 3.441619 4.132156 2.156202 4.701185 2.652902 6.322959 3.910314 5.062335 1.094592 6.955378 3.444769 6.419971 2.189467 7.038636 5.006463 4.898537 0.000000 6.154788 4.842073 3.444977 5.992412 3.922136 6.267017 4.689630 5.410474 2.171078 7.226692 3.434620 7.657037 1.095510 8.451874 2.183105 8.644193 2.525299 7.378406 4.357396 8.050185 0.000000 6.140205 5.074698 6.001351 3.450643 6.277510 3.921298 4.715398 5.415988 7.226689 2.171236 7.669965 3.432510 8.451931 1.095214 8.649655 2.182891 7.318117 2.475091 8.070987 4.356966 9.388163 0.000000 4.904591 6.133742 3.940354 6.287918 3.444995 5.977288 5.435942 4.674719 3.442969 7.692448 2.173527 7.170466 2.185080 8.643907 1.095173 8.418755 4.360692 8.179109 2.532291 7.217623 2.515070 9.700176 0.000000 4.878969 6.313113 6.283940 3.948334 5.975226 3.446677 5.452120 4.673577 7.685262 3.440192 7.172956 2.175160 8.636707 2.183257 8.416153 1.094845 8.117550 4.331386 7.229404 2.535468 9.693189 2.515999 9.341312 0.000000 6.111755 1.039879 3.324649 2.626840 4.523583 4.036909 1.981205 4.853529 3.833377 2.584103 5.772263 5.025156 5.240690 3.952014 6.071447 4.999946 3.404324 1.959698 6.676186 6.049864 5.870960 4.427922 7.148452 6.020875 0.000000 C14H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4;s2s3s4;s1s5s6;s3;s4;s5;s6;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0707155 0.4334380 0.3085384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 6070 LenP2D= 20968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.37D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -667.780403784545 -667.842907339709 -0.062503555165 -667.898021917660 -0.055114577950 -667.548897788313 0.349124129347 -667.965334287858 -0.416436499545 -667.987546817858 -0.022212529999 -667.990800653455 -0.003253835598 -667.991368745676 -0.000568092221 -667.991394324273 -0.000025578596 -667.991396206733 -0.000001882460 -667.991337519907 0.000058686825 -667.991337802450 -0.000000282543 -667.991337694721 0.000000107729 -667.991337948120 -0.000000253398 -667.991337969565 -0.000000021446 -667.991337969882 -0.000000000317 -667.991337970030 -0.000000000149 -667.991337970081 -0.000000000051 -667.991337970077 0.000000000004 -667.991337970 19 6.646326853379e+02 -3.482258097538e+03 1.185489671480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781475. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.58D-15 1.28D-09 XBig12= 8.12D+02 1.53D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.58D-15 1.28D-09 XBig12= 2.72D+02 2.30D+00. 75 vectors produced by pass 2 Test12= 8.58D-15 1.28D-09 XBig12= 1.20D+00 1.21D-01. 75 vectors produced by pass 3 Test12= 8.58D-15 1.28D-09 XBig12= 7.57D-04 3.76D-03. 63 vectors produced by pass 4 Test12= 8.58D-15 1.28D-09 XBig12= 1.69D-07 3.73D-05. 16 vectors produced by pass 5 Test12= 8.58D-15 1.28D-09 XBig12= 1.73D-11 4.58D-07. 2 vectors produced by pass 6 Test12= 8.58D-15 1.28D-09 XBig12= 5.15D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.798 0.348 187.445 -0.003 0.005 59.690 452.390 -6.578 530.914 -0.005 0.021 90.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1352.700S 2018-04-25T06:49:12.000+02:00 -18.75772 -14.00353 -9.99456 -9.97529 -9.94597 -9.93664 -9.93489 -9.93408 -9.93356 -9.93028 -9.92975 -9.92526 -9.92305 -9.92190 -9.91826 -9.91539 -0.95130 -0.85406 -0.80110 -0.79292 -0.73052 -0.70323 -0.69423 -0.69351 -0.61871 -0.60093 -0.57724 -0.55211 -0.52653 -0.50560 -0.49621 -0.46061 -0.43245 -0.43124 -0.42861 -0.40839 -0.39870 -0.39339 -0.38730 -0.38193 -0.36951 -0.34946 -0.34610 -0.34298 -0.32693 -0.31920 -0.30961 -0.30844 -0.24985 -0.24730 -0.24100 -0.23153 -0.22829 -0.21156 -0.13005 -0.09232 -0.05884 -0.04984 0.00407 0.00933 0.05578 0.08355 0.09634 0.10268 0.11300 0.12217 0.13133 0.13782 0.14027 0.15711 0.17023 0.17548 0.18123 0.19137 0.19736 0.21235 0.21279 0.22695 0.23339 0.24190 0.25350 0.25827 0.26779 0.27663 0.28176 0.28308 0.29677 0.29876 0.31529 0.32235 0.32459 0.33919 0.34619 0.34799 0.35611 0.36057 0.36255 0.36359 0.36495 0.36617 0.37027 0.38182 0.38971 0.39347 0.40252 0.41095 0.42895 0.43590 0.43666 0.45685 0.46895 0.48122 0.48832 0.49425 0.50534 0.52004 0.52159 0.53942 0.54512 0.55617 0.56731 0.59866 0.61424 0.61990 0.62668 0.62981 0.67477 0.68014 0.68662 0.70703 0.76212 0.80232 0.80500 0.81168 0.84646 0.87523 0.88834 0.91826 0.92303 0.93667 0.96793 0.98056 0.99798 1.00252 1.00775 1.03086 1.04189 1.10963 1.12127 1.14014 1.15846 1.17845 1.18918 1.22422 1.23030 1.27251 1.29778 1.33073 1.44033 1.45283 1.47531 1.69109 22.22589 22.42753 22.48856 22.55543 22.56979 22.57480 22.61449 22.64385 22.67848 22.70772 22.71023 22.72289 22.77147 22.78067 31.51484 41.54968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C C C H H H H H H H H H -0.197794 -0.255582 0.328849 0.467916 0.241371 0.211885 -0.371075 -0.263919 -0.375993 -0.372692 -0.386909 -0.377491 -0.224217 -0.253485 -0.232196 -0.233411 0.300033 0.225425 0.290737 0.294309 0.236506 0.238015 0.238400 0.242416 0.228902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.197794 -0.026680 0.328849 0.467916 0.241371 0.211885 -0.371075 -0.263919 -0.075960 -0.147267 -0.096172 -0.083182 0.012289 -0.015470 0.006203 0.009005 0.00000 6.17225508e-01 6.99808063e-01 3.52110364e-03 2.42797715e+02 3.47938040e-01 1.87444954e+02 -3.04268335e-03 5.22912308e-03 5.96895238e+01 -10.7980 -9.6738 -0.0008 -0.0006 -0.0005 6.4792 33.9115 102.4181 120.4618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8878 102.4171 120.4611 158.3060 232.3228 233.1439 311.5282 359.2725 391.3075 400.3632 416.8283 418.6494 437.1088 474.4651 498.1966 602.3329 617.6489 651.6599 656.4693 672.5513 698.7072 721.6254 776.2970 781.2284 819.4746 856.5415 871.1690 878.5040 908.7319 919.2760 970.6478 983.1046 1001.7610 1014.5721 1019.6765 1032.5681 1040.8605 1084.3826 1091.9826 1143.9551 1162.9620 1174.7088 1179.2872 1183.0764 1230.3846 1272.3332 1312.2133 1341.1756 1387.7635 1400.9746 1433.3771 1452.8974 1469.0601 1473.1158 1535.9006 1549.9984 1572.2065 1602.0685 1605.8607 1619.7770 3120.0567 3134.8065 3141.6030 3151.5146 3156.1259 3165.8885 3170.5427 3175.5846 3338.5627 6.0865 4.0613 4.4871 6.2129 4.8071 4.8216 6.2536 7.0801 6.4558 3.2469 4.8262 7.5235 3.0321 9.7887 3.6131 6.3784 6.5309 3.9990 6.0184 6.1402 2.0930 2.8727 1.2249 6.4521 1.9555 1.4557 1.4415 3.9684 1.4641 6.8311 2.3901 1.5663 1.3885 1.3851 1.4505 2.2630 1.9987 3.2565 2.2176 1.5792 1.7713 1.0903 2.1844 1.2444 1.4932 1.5229 2.9146 2.4623 10.5872 10.1362 2.3163 2.9146 2.6728 2.5570 8.0416 7.9617 6.9575 7.7450 6.3920 6.9287 1.0875 1.0864 1.0887 1.0909 1.0933 1.0960 1.1002 1.0979 1.0751 0.0041 0.0251 0.0384 0.0917 0.1529 0.1544 0.3576 0.5384 0.5824 0.3066 0.4940 0.7769 0.3413 1.2983 0.5284 1.3634 1.4679 1.0006 1.5281 1.6364 0.6020 0.8814 0.4349 2.3201 0.7737 0.6292 0.6446 1.8045 0.7123 3.4012 1.3267 0.8919 0.8210 0.8400 0.8886 1.4216 1.2758 2.2562 1.5580 1.2176 1.4115 0.8865 1.7899 1.0262 1.3318 1.4525 2.9569 2.6095 12.0133 11.7215 2.8039 3.6249 3.3985 3.2693 11.1768 11.2699 10.1326 11.7120 9.7119 10.7106 6.2373 6.2903 6.3309 6.3837 6.4163 6.4721 6.5161 6.5229 7.0604 4.5840 0.2487 1.0446 0.0114 0.8782 1.2770 4.3932 0.4975 20.2394 1.7063 0.9050 0.9520 2.2961 0.6606 0.9978 0.3036 7.7218 0.4444 8.0522 0.0550 54.5609 55.4829 1.0538 0.8809 86.9925 37.9652 10.1278 32.5039 1.5585 30.3341 2.0860 1.0262 5.8518 1.9669 0.0654 1.3865 10.0563 0.3964 1.5695 52.0558 5.6624 8.8435 54.2543 4.1283 11.2379 6.8341 239.5741 194.7292 0.8263 4.5980 0.2042 7.5063 0.4468 1.6473 23.6490 174.8636 2.8205 14.9708 4.8678 0.5570 4.3730 5.1145 7.9734 9.7165 5.8962 11.9553 29.4317 16.7871 10.4231 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.36 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.21 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.29 0.00 0.00 -0.35 0.00 0.00 -0.26 0.00 0.00 -0.21 0.00 0.00 0.46 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 0.11 0.00 0.00 -0.26 0.00 0.00 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